Compound information
- Natural Products
- ZC2364292
- Molecular Formula
- C19H19N3O3S2
- Molecular Weight
- 401.086783468 g/mol
- Structure
-
- IUPAC Name
- (2-formyl-4-nitro-phenyl) 4-benzylpiperazine-1-carbodithioate
- InChI
- InChI=1S/C19H19N3O3S2/c23-14-16-12-17(22(24)25)6-7-18(16)27-19(26)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
- InChI Key
- QSPRHSDHPFJWQU-UHFFFAOYSA-N
- SMILES
- O=Cc1cc([N+](=O)[O-])ccc1SC(=S)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000013574189
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.69 Å2 | LogP | 3.672 |
| LogS | -4.695 | LogD | 4.328 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.965 | Pgp substrate | 0.008 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.772 | Caco-2 | -4.674 |
| MDCK | -4.679 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.897 | PPB | 94.326 |
| VD | 2.649 | Fu | 1.283 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.807 |
| CYP2A6 substrate | 0.928 | CYP2B6 substrate | 0.805 |
| CYP2C19 inhibitor | 0.947 | CYP2C19 substrate | 0.939 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.902 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.743 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.622 |
| CYP3A4 inhibitor | 0.232 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.185 | CL | 8.514 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.597 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.688 |
| FDAMDD | 0.722 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.635 | Respiratory Toxicity | 0.859 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.939 | IGC50 | 5.08 |
| LC50FM | 5.686 | LC50DM | 5.884 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.14 | NR-AR-LBD | 0.902 |
| NR-AhR | 0.542 | NR-Aromatase | 0.454 |
| NR-ER | 0.434 | NR-ER-LBD | 0.677 |
| NR-PPAR-gamma | 0.969 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.868 | SR-HSE | 0.931 |
| SR-MMP | 0.944 | SR-p53 | 0.617 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.